index int64 1 134k | A float64 0 620k | B float64 0.34 438 | C float64 0.33 283 | mu float64 0 29.6 | alpha float64 6.31 197 | homo float64 -0.43 -0.1 | lumo float64 -0.18 0.19 | gap float64 0.02 0.62 | r2 float64 19 3.37k | zpve float64 0.02 0.27 | U0 float64 -714.57 -40.48 | U float64 -714.56 -40.48 | H float64 -714.56 -40.48 | G float64 -714.6 -40.5 | Cv float64 6 47 | smiles stringlengths 1 28 | canonsmiles stringlengths 1 34 | isSmilesEqual bool 2
classes | generic_scaffold stringlengths 1 21 | scaffold stringlengths 0 31 | rdkit_WT float64 16 152 | rdkit_MR float64 3.61 43.7 | rdkit_LogP float64 -4.91 3.76 | rdkit_HA float64 0 7 | rdkit_HD float64 0 5 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
122,679 | 5.04922 | 0.65858 | 0.6086 | 1.3868 | 83.7 | -0.2414 | 0.0848 | 0.3262 | 1,898.0651 | 0.205617 | -425.426061 | -425.415962 | -425.415018 | -425.462806 | 35.55 | COCCC1CCCO1 | COCCC1CCCO1 | true | CCCCC1CCCC1 | C1CCOC1 | 130.187 | 35.467 | 1.2019 | 2 | 0 |
124,256 | 4.37805 | 1.03142 | 0.84 | 2.2844 | 76.13 | -0.214 | -0.0498 | 0.1642 | 1,315.9936 | 0.12503 | -434.111018 | -434.102306 | -434.101361 | -434.144587 | 31.862 | CC(=O)C1=CC(N)=NN1 | CC(=O)c1cc(N)n[nH]1 | false | CC1CCC(C(C)C)C1 | c1cn[nH]c1 | 125.131 | 33.0046 | 0.1945 | 3 | 2 |
23,336 | 2.46776 | 1.30925 | 0.98417 | 0.9996 | 70.71 | -0.2417 | -0.0422 | 0.1995 | 1,172.9291 | 0.111297 | -453.81072 | -453.802699 | -453.801755 | -453.843855 | 29.503 | ON=C1C2NC1C2C=O | O=CC1C2NC1C2=NO | false | CCC1C2CC1C2CC | N=C1C2CC1N2 | 126.115 | 29.4872 | -1.0143 | 4 | 2 |
88,736 | 3.37137 | 1.00815 | 0.88359 | 1.8383 | 74.8 | -0.2565 | -0.0447 | 0.2118 | 1,347.0131 | 0.145734 | -439.040054 | -439.030971 | -439.030026 | -439.074713 | 32.51 | CC1NC1C1OC1C=O | CC1NC1C1OC1C=O | true | CCC1CC1C1CC1C | C1NC1C1CO1 | 127.143 | 31.1107 | -0.687 | 3 | 1 |
46,898 | 3.35091 | 1.37993 | 1.06426 | 3.0536 | 77.47 | -0.2402 | 0.0181 | 0.2584 | 1,130.5852 | 0.161915 | -419.18479 | -419.17714 | -419.176196 | -419.216962 | 30.213 | N=C1CCN2CC2CO1 | N=C1CCN2CC2CO1 | true | CC1CCC2CC2CC1 | N=C1CCN2CC2CO1 | 126.159 | 33.6567 | 0.06817 | 3 | 1 |
61,083 | 4.57817 | 0.80008 | 0.75648 | 5.0226 | 76.43 | -0.2416 | -0.0155 | 0.2261 | 1,522.259 | 0.145402 | -439.089419 | -439.079968 | -439.079024 | -439.12561 | 32.636 | CC(C=O)N=C1CCO1 | CC(C=O)N=C1CCO1 | true | CCC(C)CC1CCC1 | N=C1CCO1 | 127.143 | 33.53 | 0.3926 | 3 | 0 |
32,164 | 3.55439 | 1.14422 | 0.8709 | 1.169 | 80.17 | -0.2063 | -0.0073 | 0.199 | 1,283.6015 | 0.137812 | -418.070712 | -418.062313 | -418.061368 | -418.10399 | 31.706 | NC1=NC(CO)=CC=C1 | Nc1cccc(CO)n1 | false | CCC1CCCC(C)C1 | c1ccncc1 | 124.143 | 34.5722 | 0.1561 | 3 | 2 |
27,326 | 3.20887 | 1.34974 | 0.95194 | 7.5087 | 73.54 | -0.1992 | -0.003 | 0.1962 | 1,151.0525 | 0.114294 | -453.994015 | -453.985963 | -453.985019 | -454.026175 | 31.254 | NC1=CC(=O)C(O)=CN1 | Nc1cc(=O)c(O)c[nH]1 | false | CC1CCC(C)C(C)C1 | O=c1cc[nH]cc1 | 126.115 | 33.1399 | -0.3373 | 3 | 3 |
85,049 | 2.44175 | 1.41363 | 1.07068 | 2.7451 | 77.76 | -0.2506 | -0.026 | 0.2246 | 1,200.5684 | 0.181633 | -424.266868 | -424.257518 | -424.256574 | -424.300537 | 35.836 | CC1CC(=O)C(O)C1C | CC1CC(=O)C(O)C1C | true | CC1CC(C)C(C)C1C | O=C1CCCC1 | 128.171 | 33.9588 | 0.5923 | 2 | 1 |
5,309 | 4.52991 | 1.53811 | 1.19804 | 2.4292 | 66.28 | -0.2218 | 0.0251 | 0.2468 | 977.7573 | 0.132226 | -379.960349 | -379.952773 | -379.951829 | -379.992484 | 28.139 | CC(O)C1=CN=CN1 | CC(O)c1cnc[nH]1 | false | CC(C)C1CCCC1 | c1c[nH]cn1 | 112.132 | 29.2215 | 0.463 | 2 | 2 |
75,788 | 2.28616 | 1.3041 | 1.13975 | 2.9918 | 76.9 | -0.246 | -0.0349 | 0.2111 | 1,181.8677 | 0.155635 | -423.052814 | -423.043087 | -423.042143 | -423.087693 | 35.128 | CC1C(=O)CC1(C)C=O | CC1C(=O)CC1(C)C=O | true | CCC1(C)CC(C)C1C | O=C1CCC1 | 126.155 | 32.959 | 0.8005 | 2 | 0 |
34,527 | 3.99171 | 1.32785 | 1.24852 | 1.5975 | 78.77 | -0.2178 | -0.042 | 0.1759 | 1,016.552 | 0.11288 | -383.429803 | -383.422934 | -383.42199 | -383.46092 | 28.027 | C#CC1=CC2OC1C=C2 | C#CC1=CC2C=CC1O2 | false | CCC1CC2CCC1C2 | C1=CC2C=CC1O2 | 118.135 | 34.717 | 0.8832 | 1 | 0 |
68,561 | 2.59842 | 1.63278 | 1.37437 | 2.3983 | 72.48 | -0.257 | -0.0239 | 0.233 | 984.8202 | 0.123861 | -400.718906 | -400.711286 | -400.710342 | -400.750807 | 29.628 | CC12OC(C=C1)C2C#N | CC12C=CC(O1)C2C#N | false | CCC1C2CCC1(C)C2 | C1=CC2CC1O2 | 121.139 | 31.521 | 0.85348 | 2 | 0 |
24,278 | 4.17336 | 1.66332 | 1.30383 | 4.6425 | 69.79 | -0.2028 | 0.0354 | 0.2382 | 923.0252 | 0.116101 | -416.808855 | -416.802735 | -416.80179 | -416.839303 | 24.858 | C1C2OC3=CN=CN3C12 | c1ncn2c1OC1CC12 | false | C1CC2CC3CC3C2C1 | c1ncn2c1OC1CC12 | 122.127 | 30.297 | 0.5889 | 3 | 0 |
84,039 | 2.59577 | 1.42233 | 1.14904 | 1.1873 | 78.08 | -0.2357 | 0.0691 | 0.3048 | 1,146.5421 | 0.184905 | -424.209159 | -424.20102 | -424.200076 | -424.241504 | 32.628 | OC1C2CCCOCC12 | OC1C2CCCOCC12 | true | CC1C2CCCCCC12 | C1COCC2CC2C1 | 128.171 | 33.0398 | 0.4037 | 2 | 1 |
68,321 | 3.43819 | 1.04799 | 0.93811 | 4.8434 | 76.63 | -0.2755 | 0.0396 | 0.3151 | 1,267.3191 | 0.148024 | -401.914075 | -401.905835 | -401.904891 | -401.947397 | 31.53 | OC12CC(C1)C2CC#N | N#CCC1C2CC1(O)C2 | false | CCCC1C2CC1(C)C2 | C1C2CC1C2 | 123.155 | 31.3938 | 0.67098 | 2 | 1 |
113,331 | 2.47179 | 1.05548 | 0.84956 | 3.4605 | 77.46 | -0.2377 | 0.0247 | 0.2624 | 1,398.5105 | 0.157915 | -419.181423 | -419.171265 | -419.170321 | -419.217042 | 36.137 | CNC1(CC1CO)C#N | CNC1(C#N)CC1CO | false | CCC1CC1(CC)CC | C1CC1 | 126.159 | 32.5965 | -0.51962 | 3 | 2 |
50,253 | 2.49966 | 1.65713 | 1.26543 | 5.2249 | 64.79 | -0.2636 | -0.0368 | 0.2268 | 991.8286 | 0.112065 | -457.776327 | -457.768796 | -457.767851 | -457.809193 | 27.396 | O=CC1CC2OC(=O)C12 | O=CC1CC2OC(=O)C12 | true | CCC1CC2CC(C)C12 | O=C1OC2CCC12 | 126.111 | 27.541 | -0.2532 | 3 | 0 |
56,015 | 3.97045 | 1.02208 | 0.86946 | 6.4206 | 73.63 | -0.244 | -0.0016 | 0.2423 | 1,302.5748 | 0.149727 | -439.126116 | -439.118079 | -439.117135 | -439.15946 | 30.103 | [O-]C(=O)CC1[NH2+]CC=C1 | O=C([O-])CC1C=CC[NH2+]1 | false | CC(C)CC1CCCC1 | C1=CC[NH2+]C1 | 127.143 | 29.3444 | -2.3718 | 2 | 1 |
72,264 | 2.81015 | 1.8471 | 1.61487 | 2.3418 | 73.66 | -0.226 | 0.0711 | 0.2971 | 925.9623 | 0.160902 | -422.989383 | -422.982384 | -422.98144 | -423.020257 | 29.104 | CC12CC3OCC1OC23 | CC12CC3OCC1OC32 | false | CC12CC3CCC1CC32 | C1OC2CC3C1OC23 | 126.155 | 31.125 | 0.5626 | 2 | 0 |
16,521 | 3.65273 | 2.41316 | 1.85623 | 0.6312 | 66.65 | -0.2307 | 0.0814 | 0.312 | 764.6077 | 0.143791 | -363.817253 | -363.810805 | -363.80986 | -363.847382 | 25.985 | CC12COC3CN1C23 | CC12COC3CN1C32 | false | CC12CCC3CC1C32 | C1OC2CN3C1C23 | 111.144 | 28.639 | -0.1583 | 2 | 0 |
84,724 | 2.50908 | 1.67671 | 1.16284 | 1.5837 | 87.32 | -0.2061 | -0.0221 | 0.184 | 1,113.8226 | 0.173143 | -365.996907 | -365.98887 | -365.987926 | -366.029765 | 31.864 | CC1C=CC=CC2NC12 | CC1C=CC=CC2NC12 | true | CC1CCCCC2CC12 | C1=CCC2NC2C=C1 | 121.183 | 38.1557 | 1.0889 | 1 | 1 |
84,921 | 2.45034 | 1.64777 | 1.1662 | 2.204 | 80.2 | -0.2194 | 0.0171 | 0.2366 | 1,100.8011 | 0.172481 | -403.112356 | -403.104166 | -403.103222 | -403.144902 | 32.382 | OC1C=CCCN2CC12 | OC1C=CCCN2CC12 | true | CC1CCCCC2CC12 | C1=CCC2CN2CC1 | 125.171 | 35.1248 | -0.0086 | 2 | 1 |
67,426 | 2.63214 | 1.49288 | 1.24185 | 3.6329 | 81.96 | -0.2387 | -0.0152 | 0.2236 | 1,086.9221 | 0.159141 | -385.861795 | -385.853698 | -385.852754 | -385.89431 | 31.239 | CC12C3CC1CC23C=O | CC12C3CC1C2(C=O)C3 | false | CCC12CC3CC1C32C | C1C2CC3C1C23 | 122.167 | 32.818 | 1.2314 | 1 | 0 |
22,786 | 2.58696 | 1.10251 | 0.87281 | 1.0003 | 79.69 | -0.2442 | -0.0009 | 0.2433 | 1,398.0515 | 0.168178 | -440.233791 | -440.223729 | -440.222785 | -440.269101 | 36.273 | CCC1OC(C)C1=NO | CCC1OC(C)C1=NO | true | CCC1CC(C)C1CC | N=C1COC1 | 129.159 | 33.8475 | 1.0139 | 3 | 1 |
68,478 | 2.58933 | 1.63983 | 1.25602 | 1.1637 | 84.83 | -0.2459 | 0.0816 | 0.3275 | 1,109.4501 | 0.208305 | -388.291189 | -388.283122 | -388.282178 | -388.322978 | 33.541 | CC12CC(C1)CCOC2 | CC12COCCC(C1)C2 | false | CC12CCCCC(C1)C2 | C1CC2CC(CO1)C2 | 126.199 | 36.267 | 1.823 | 1 | 0 |
44,816 | 2.82393 | 1.54459 | 1.19867 | 4.3207 | 65.12 | -0.2747 | -0.0053 | 0.2694 | 1,021.44 | 0.111925 | -457.728436 | -457.720977 | -457.720033 | -457.76095 | 27.682 | O=C1OC2CC12C1CO1 | O=C1OC2CC12C1CO1 | true | CC1CC2CC12C1CC1 | O=C1OC2CC12C1CO1 | 126.111 | 26.67 | -0.2993 | 3 | 0 |
102,528 | 2.28952 | 1.04822 | 0.76223 | 0.8967 | 75.99 | -0.2478 | -0.0259 | 0.2219 | 1,485.4137 | 0.179627 | -461.361109 | -461.350195 | -461.349251 | -461.398218 | 38.385 | CC(C=O)C(CO)CO | CC(C=O)C(CO)CO | true | CCC(C)C(CC)CC | 132.159 | 32.8896 | -0.5778 | 3 | 2 | |
8,432 | 3.65059 | 1.7525 | 1.74192 | 1.1484 | 66.36 | -0.2577 | 0.0758 | 0.3335 | 851.3208 | 0.153742 | -384.938555 | -384.931137 | -384.930193 | -384.9696 | 29.662 | CC1(O)CC2OC2C1 | CC1(O)CC2OC2C1 | true | CC1(C)CC2CC2C1 | C1CC2OC2C1 | 114.144 | 28.5188 | 0.2986 | 2 | 1 |
83,447 | 2.85778 | 1.15688 | 1.01552 | 3.0095 | 75.76 | -0.2486 | 0.0246 | 0.2732 | 1,222.541 | 0.147026 | -401.919697 | -401.910986 | -401.910042 | -401.953671 | 31.917 | CC1C2OCC12CC#N | CC1C2OCC12CC#N | true | CCCC12CCC1C2C | C1OC2CC12 | 123.155 | 31.567 | 0.93498 | 2 | 0 |
114,894 | 2.93696 | 1.28556 | 1.17609 | 1.9884 | 77.91 | -0.2461 | 0.0852 | 0.3313 | 1,177.0177 | 0.184007 | -424.220882 | -424.212601 | -424.211657 | -424.253909 | 31.817 | CCC1OC2COCC12 | CCC1OC2COCC12 | true | CCC1CC2CCCC12 | C1OCC2OCC12 | 128.171 | 33.261 | 0.8102 | 2 | 0 |
78,080 | 3.18005 | 1.30327 | 1.10342 | 5.9924 | 73.01 | -0.2429 | 0.0096 | 0.2525 | 1,120.6706 | 0.13579 | -417.9683 | -417.959839 | -417.958895 | -418.001151 | 32.053 | CC12NC(C#N)C1C2O | CC12NC(C#N)C1C2O | true | CCC1CC2(C)C(C)C12 | C1NC2CC12 | 124.143 | 30.4385 | -0.76882 | 3 | 2 |
5,838 | 2.98533 | 1.49687 | 1.29055 | 4.0812 | 75.94 | -0.2358 | 0.0352 | 0.271 | 1,070.9686 | 0.186735 | -366.29295 | -366.283191 | -366.282247 | -366.327163 | 36.118 | CN(C=O)C(C)(C)C | CN(C=O)C(C)(C)C | true | CCC(C)C(C)(C)C | 115.176 | 33.58 | 0.8731 | 1 | 0 | |
28,666 | 5.81511 | 1.01594 | 0.86484 | 0.4696 | 83.31 | -0.226 | -0.0301 | 0.1958 | 1,242.452 | 0.102309 | -399.591513 | -399.58418 | -399.583236 | -399.623239 | 28.46 | OC1=NC=C(C=C1)C#C | C#Cc1ccc(O)nc1 | false | CCC1CCC(C)CC1 | c1ccncc1 | 119.123 | 33.8368 | 0.7685 | 2 | 1 |
37,169 | 3.4041 | 1.72307 | 1.58014 | 1.9274 | 77.74 | -0.2419 | 0.0699 | 0.3117 | 916.4051 | 0.162491 | -385.789229 | -385.783045 | -385.782101 | -385.819265 | 27.448 | C1C2C1C13COC1C2C3 | C1C2C3CC4(COC34)C12 | false | C1CC23CC(C4CC42)C13 | C1C2C3CC4(COC34)C12 | 122.167 | 31.877 | 1.0412 | 1 | 0 |
125,290 | 4.98605 | 1.21164 | 0.9866 | 2.2719 | 83.58 | -0.2045 | 0.0001 | 0.2046 | 1,173.6511 | 0.138836 | -380.907836 | -380.90046 | -380.899516 | -380.9394 | 28.939 | CC1=CC2=NNC=C2C1 | CC1=Cc2n[nH]cc2C1 | false | CC1CC2CCCC2C1 | C1=Cc2n[nH]cc2C1 | 120.155 | 35.9427 | 1.3691 | 1 | 1 |
16,502 | 3.70926 | 2.23567 | 1.931 | 1.8497 | 70.15 | -0.2456 | 0.0926 | 0.3382 | 780.2289 | 0.155465 | -347.765802 | -347.759395 | -347.758451 | -347.795849 | 26.662 | CC12OC1C1CC2C1 | CC12OC1C1CC2C1 | true | CC12CC1C1CC2C1 | C1C2CC1C1OC21 | 110.156 | 29.492 | 1.1837 | 1 | 0 |
70,805 | 2.95207 | 1.54601 | 1.21925 | 4.813 | 72.92 | -0.2339 | 0.0075 | 0.2414 | 1,042.7864 | 0.134566 | -421.798175 | -421.79016 | -421.789216 | -421.830198 | 31.452 | CC12CC3(O)C1C2C3=O | CC12CC3(O)C(=O)C1C32 | false | CC1C2C3C1(C)CC23C | O=C1C2CC3C1C23 | 124.139 | 29.6608 | -0.0438 | 2 | 1 |
91,771 | 2.30222 | 1.807 | 1.5799 | 2.6352 | 76.59 | -0.235 | 0.0666 | 0.3016 | 985.9052 | 0.186374 | -424.239318 | -424.231862 | -424.230918 | -424.270675 | 31.108 | OC1CC2CC1OCC2 | OC1CC2CCOC1C2 | false | CC1CC2CCCC1C2 | C1CC2CCC(C2)O1 | 128.171 | 33.0878 | 0.5462 | 2 | 1 |
120,695 | 3.05343 | 0.82158 | 0.73449 | 3.3028 | 84.38 | -0.2436 | 0.0295 | 0.273 | 1,654.3812 | 0.193481 | -404.384592 | -404.374137 | -404.373192 | -404.420797 | 37.931 | CCCC1CC1C(N)=O | CCCC1CC1C(N)=O | true | CCCC1CC1C(C)C | C1CC1 | 127.187 | 35.6994 | 0.9079 | 1 | 1 |
123,986 | 3.87038 | 1.71299 | 1.19613 | 0.9732 | 63.52 | -0.2439 | -0.0182 | 0.2257 | 925.8996 | 0.093748 | -448.932643 | -448.926461 | -448.925516 | -448.963407 | 23.579 | C1N=COC2=NNN=C12 | C1=NCc2n[nH]nc2O1 | false | C1CCC2CCCC2C1 | C1=NCc2n[nH]nc2O1 | 124.103 | 29.2067 | -0.2746 | 4 | 1 |
89,117 | 5.1288 | 0.5722 | 0.55351 | 2.5923 | 79.43 | -0.261 | 0.0235 | 0.2844 | 2,012.2485 | 0.168701 | -440.262662 | -440.252371 | -440.251426 | -440.300218 | 35.147 | CC1OC1CCOC=N | CC1OC1CCOC=N | true | CCCCCC1CC1C | C1CO1 | 129.159 | 33.6877 | 0.78747 | 3 | 1 |
90,026 | 2.92768 | 1.09364 | 0.948 | 0.0511 | 93.27 | -0.2614 | 0.0868 | 0.3482 | 1,409.1497 | 0.228807 | -352.348564 | -352.338961 | -352.338017 | -352.382722 | 37.612 | CC1CC2(CCC2C)C1 | CC1CC2(CCC2C)C1 | true | CC1CC2(CCC2C)C1 | C1CC2(C1)CCC2 | 124.227 | 39.229 | 2.8326 | 0 | 0 |
77,834 | 2.50027 | 1.54203 | 1.35276 | 4.1863 | 60.88 | -0.26 | -0.0045 | 0.2555 | 983.3494 | 0.112032 | -494.912148 | -494.90421 | -494.903266 | -494.94442 | 30.053 | OC1C2C(=O)OCC12O | O=C1OCC2(O)C(O)C12 | false | CC1CCC2(C)C(C)C12 | O=C1OCC2CC12 | 130.099 | 25.4056 | -1.735 | 4 | 2 |
82,378 | 2.37547 | 1.98403 | 1.33503 | 3.1573 | 74.13 | -0.2448 | 0.0826 | 0.3274 | 1,003.0854 | 0.160384 | -423.00523 | -422.997599 | -422.996655 | -423.037091 | 30.178 | CC1C2OC2CC2OC12 | CC1C2OC2CC2OC21 | false | CC1C2CC2CC2CC21 | C1C2OC2CC2OC12 | 126.155 | 31.103 | 0.561 | 2 | 0 |
103,126 | 2.07496 | 1.31735 | 1.21102 | 1.719 | 85.17 | -0.227 | -0.0329 | 0.1942 | 1,231.22 | 0.191273 | -404.33493 | -404.324451 | -404.323507 | -404.36975 | 38.446 | CCC1(C)C(C=O)N1C | CCC1(C)C(C=O)N1C | true | CCC1C(C)C1(C)CC | C1CN1 | 127.187 | 36.311 | 0.668 | 2 | 0 |
110,263 | 2.84454 | 1.15556 | 0.91626 | 3.3578 | 76.58 | -0.2244 | 0.0705 | 0.2948 | 1,300.6553 | 0.169914 | -440.184128 | -440.175082 | -440.174138 | -440.218925 | 34.32 | CN1C2C(O)C1C2CO | CN1C2C(O)C1C2CO | true | CCC1C2C(C)C1C2C | C1C2CC1N2 | 129.159 | 31.9216 | -1.348 | 3 | 2 |
1,768 | 4.84192 | 1.94778 | 1.69318 | 4.2276 | 58.71 | -0.2948 | 0.007 | 0.3017 | 770.2323 | 0.111369 | -324.577047 | -324.56943 | -324.568485 | -324.608531 | 26.743 | CC1OC1(C)C#N | CC1OC1(C)C#N | true | CCC1(C)CC1C | C1CO1 | 97.117 | 24.565 | 0.68738 | 2 | 0 |
15,169 | 4.78681 | 0.98878 | 0.85848 | 1.4827 | 71.98 | -0.247 | 0.0214 | 0.2685 | 1,342.8164 | 0.153129 | -381.0771 | -381.068102 | -381.067157 | -381.111845 | 30.767 | COC=NCC1CN1 | COC=NCC1CN1 | true | CCCCCC1CC1 | C1CN1 | 114.148 | 32.1587 | -0.3671 | 3 | 1 |
51,103 | 4.87962 | 0.89209 | 0.82801 | 1.2671 | 70.6 | -0.256 | -0.0373 | 0.2187 | 1,338.7032 | 0.123003 | -437.884276 | -437.876 | -437.875056 | -437.918362 | 30.04 | O=CCC12CC1C(=O)N2 | O=CCC12CC1C(=O)N2 | true | CCCC12CC(C)C1C2 | O=C1NC2CC12 | 125.127 | 29.6617 | -0.5361 | 2 | 1 |
82,467 | 2.59795 | 1.62482 | 1.46697 | 0.1099 | 88.93 | -0.2589 | 0.0954 | 0.3543 | 1,068.3718 | 0.207749 | -351.134088 | -351.126103 | -351.125159 | -351.165855 | 33.351 | CC1C2CC3(C)C2CC13 | CC1C2CC3(C)C1CC23 | false | CC1C2CC3(C)C1CC23 | C1C2CC3C1CC23 | 122.211 | 36.975 | 2.2984 | 0 | 0 |
61,867 | 4.4784 | 0.65908 | 0.64076 | 4.654 | 76.67 | -0.2463 | -0.0206 | 0.2257 | 1,749.3692 | 0.167577 | -440.337401 | -440.32641 | -440.325466 | -440.375245 | 37.685 | CC(CC=O)CC(N)=O | CC(CC=O)CC(N)=O | true | CCCC(C)CC(C)C | 129.159 | 33.6564 | 0.0869 | 2 | 1 | |
80,238 | 2.59967 | 1.42848 | 1.24324 | 2.3219 | 79.47 | -0.2143 | -0.0079 | 0.2064 | 1,119.146 | 0.171336 | -403.128216 | -403.119579 | -403.118635 | -403.162194 | 32.785 | CC1C2C(C)N1CC2=O | CC1C2C(=O)CN1C2C | false | CC1CC2C(C)C1C2C | O=C1CN2CC1C2 | 125.171 | 34.127 | 0.2779 | 2 | 0 |
90,921 | 3.26629 | 1.41781 | 1.348 | 1.4656 | 82.67 | -0.236 | 0.0651 | 0.3011 | 1,054.2348 | 0.184784 | -387.000969 | -386.993563 | -386.992619 | -387.032262 | 31.432 | OC1CC2C3CC12CC3 | OC1CC2C3CCC12C3 | false | CC1CC2C3CCC12C3 | C1CC23CCC2C1C3 | 124.183 | 33.8878 | 1.1673 | 1 | 1 |
52,500 | 15.51308 | 0.40112 | 0.39387 | 4.5983 | 99.16 | -0.2421 | -0.0182 | 0.2239 | 2,629.4065 | 0.122249 | -363.592323 | -363.582026 | -363.581082 | -363.630806 | 33.953 | CC#CC#CCCC#N | CC#CC#CCCC#N | true | CCCCCCCCC | 117.151 | 36.073 | 1.31688 | 1 | 0 | |
118,971 | 2.46735 | 1.0675 | 0.97601 | 2.423 | 82.6 | -0.2387 | 0.0799 | 0.3186 | 1,404.1884 | 0.203074 | -425.403472 | -425.392886 | -425.391942 | -425.439266 | 38.254 | COCC1(C)OCC1C | COCC1(C)OCC1C | true | CCCC1(C)CCC1C | C1COC1 | 130.187 | 35.397 | 1.0578 | 2 | 0 |
96,746 | 3.34851 | 0.86586 | 0.69386 | 3.1338 | 77.52 | -0.2805 | -0.053 | 0.2275 | 1,543.5759 | 0.109407 | -416.772391 | -416.762662 | -416.761717 | -416.807861 | 33.26 | CN=C(OCC#C)C#N | C#CCOC(C#N)=NC | false | CCCCC(CC)CC | 122.127 | 33.757 | 0.18808 | 3 | 0 | |
59,514 | 3.68993 | 0.74415 | 0.68916 | 3.5004 | 73.5 | -0.252 | -0.0267 | 0.2253 | 1,648.8084 | 0.155291 | -460.145502 | -460.135235 | -460.134291 | -460.182424 | 35.677 | CC(O)C1OC1CC=O | CC(O)C1OC1CC=O | true | CCCC1CC1C(C)C | C1CO1 | 130.143 | 31.0228 | -0.2764 | 3 | 1 |
106,775 | 2.01965 | 1.56476 | 1.09086 | 1.7426 | 86 | -0.2347 | 0.0863 | 0.3211 | 1,257.505 | 0.203597 | -388.278136 | -388.268142 | -388.267198 | -388.312501 | 38.015 | CCC12OC1(C)CC2C | CCC12OC1(C)CC2C | true | CCC12CC1(C)CC2C | C1CC2OC12 | 126.199 | 36.293 | 1.9639 | 1 | 0 |
15,400 | 3.94593 | 1.0872 | 0.92211 | 2.5645 | 62.3 | -0.2776 | -0.0074 | 0.2702 | 1,204.5598 | 0.11756 | -399.77818 | -399.769812 | -399.768868 | -399.811974 | 28.919 | OCCC1OC1C#N | N#CC1OC1CCO | false | CCCC1CC1CC | C1CO1 | 113.116 | 25.9768 | -0.34022 | 3 | 1 |
92,726 | 3.04073 | 1.28649 | 1.01499 | 0.3289 | 91.84 | -0.2143 | 0.0312 | 0.2455 | 1,280.5249 | 0.206926 | -351.17389 | -351.164978 | -351.164034 | -351.206914 | 35.44 | CC1CC=C(C)C2CC12 | CC1=CCC(C)C2CC12 | false | CC1CCC(C)C2CC12 | C1=CC2CC2CC1 | 122.211 | 39.135 | 2.6086 | 0 | 0 |
98,220 | 2.39061 | 1.16432 | 0.90143 | 0.4551 | 73.41 | -0.2486 | -0.046 | 0.2027 | 1,356.3527 | 0.154951 | -460.208575 | -460.198129 | -460.197185 | -460.244969 | 36.728 | CCC(=O)C(O)C(C)=O | CCC(=O)C(O)C(C)=O | true | CCC(C)C(C)C(C)C | 130.143 | 31.9858 | -0.0846 | 3 | 1 | |
72,895 | 3.11612 | 1.43708 | 1.18069 | 3.4469 | 68.39 | -0.2427 | 0.0423 | 0.285 | 1,055.341 | 0.134571 | -458.891851 | -458.883974 | -458.88303 | -458.924446 | 30.323 | OC12COC1C1(CO1)C2 | OC12COC1C1(CO1)C2 | true | CC12CCC1C1(CC1)C2 | C1OC2C1CC21CO1 | 128.127 | 27.9898 | -0.711 | 3 | 1 |
114,260 | 4.23982 | 0.9246 | 0.89216 | 1.7995 | 71.35 | -0.2537 | 0.0541 | 0.3078 | 1,348.8913 | 0.15864 | -460.116823 | -460.10815 | -460.107206 | -460.151199 | 31.86 | OCC1CC2(COC2)O1 | OCC1CC2(COC2)O1 | true | CCC1CC2(CCC2)C1 | C1CC2(COC2)O1 | 130.143 | 30.1258 | -0.4634 | 3 | 1 |
47,076 | 3.02728 | 1.57957 | 1.08596 | 4.5165 | 79.1 | -0.2076 | -0.034 | 0.1735 | 1,070.7746 | 0.139487 | -418.023467 | -418.016191 | -418.015247 | -418.055309 | 28.278 | O=C1CNC2CNC=C12 | O=C1CNC2CNC=C12 | true | CC1CCC2CCCC12 | O=C1CNC2CNC=C12 | 124.143 | 32.8834 | -0.9856 | 3 | 2 |
18,845 | 4.08611 | 2.56163 | 2.08019 | 3.8861 | 60.91 | -0.2243 | -0.0238 | 0.2005 | 661.0239 | 0.097044 | -361.431674 | -361.426221 | -361.425277 | -361.461015 | 22.082 | O=C1C2C3C=CN1C23 | O=C1C2C3C=CN1C32 | false | CC1C2CCC3C1C23 | O=C1C2C3C=CN1C32 | 107.112 | 26.754 | -0.0295 | 1 | 0 |
60,302 | 5.76888 | 0.4621 | 0.44099 | 4.2457 | 92.37 | -0.2617 | -0.0563 | 0.2054 | 2,451.2276 | 0.179055 | -387.082388 | -387.071189 | -387.070245 | -387.121527 | 38.109 | CC(C)CCC#CC=O | CC(C)CCC#CC=O | true | CCCCCCC(C)C | 124.183 | 37.912 | 1.6249 | 1 | 0 | |
98,736 | 2.97592 | 0.94363 | 0.83586 | 3.9386 | 70.84 | -0.2574 | -0.0578 | 0.1996 | 1,424.168 | 0.131958 | -458.963485 | -458.95386 | -458.952916 | -458.99948 | 33.06 | CCC(=O)C1OC1C=O | CCC(=O)C1OC1C=O | true | CCC(C)C1CC1CC | C1CO1 | 128.127 | 30.023 | -0.0682 | 3 | 0 |
58,068 | 1.80947 | 1.66778 | 1.10203 | 3.2937 | 78.18 | -0.2936 | -0.0095 | 0.284 | 1,174.7145 | 0.143462 | -401.922772 | -401.912331 | -401.911387 | -401.957625 | 38.059 | CC(C)C(O)(C#C)C#N | C#CC(O)(C#N)C(C)C | false | CCC(C)(CC)C(C)C | 123.155 | 34.2338 | 0.53028 | 2 | 1 | |
4,471 | 3.61567 | 1.75424 | 1.19755 | 1.872 | 64.71 | -0.1876 | 0.041 | 0.2285 | 964.5611 | 0.118333 | -399.829792 | -399.821686 | -399.820742 | -399.86186 | 29.877 | CC1=C(N)OC(O)=C1 | Cc1cc(O)oc1N | false | CC1CC(C)C(C)C1 | c1ccoc1 | 113.116 | 29.5222 | 0.87582 | 3 | 2 |
45,002 | 2.4359 | 1.74964 | 1.14624 | 3.8823 | 71.25 | -0.2544 | -0.0289 | 0.2255 | 1,040.1148 | 0.125094 | -437.903452 | -437.896002 | -437.895058 | -437.93585 | 28.648 | N=C1CC(=O)C2CC2O1 | N=C1CC(=O)C2CC2O1 | true | CC1CC(C)C2CC2C1 | N=C1CC(=O)C2CC2O1 | 125.127 | 30.3307 | 0.34157 | 3 | 1 |
112,824 | 2.61267 | 1.12249 | 0.87417 | 3.4654 | 74.71 | -0.2516 | 0.0577 | 0.3094 | 1,372.2471 | 0.18144 | -461.33048 | -461.320641 | -461.319697 | -461.365325 | 36.283 | COC1CC(O)C1CO | COC1CC(O)C1CO | true | CCC1CC(C)C1CC | C1CCC1 | 132.159 | 31.9966 | -0.6255 | 3 | 2 |
130,732 | 3.14973 | 1.60176 | 1.23652 | 2.4902 | 60.82 | -0.275 | -0.1137 | 0.1612 | 928.1293 | 0.065952 | -484.842697 | -484.835776 | -484.834832 | -484.874415 | 25.041 | O=C1NN=NC(=O)N=C1 | O=c1ncc(=O)[nH]nn1 | false | CC1CCCC(C)CC1 | O=c1ncc(=O)[nH]nn1 | 126.075 | 26.7177 | -2.0799 | 5 | 1 |
27,884 | 1.81304 | 1.78149 | 0.90437 | 1.2418 | 84.96 | -0.1943 | 0.0168 | 0.211 | 1,265.5627 | 0.148421 | -402.026769 | -402.017971 | -402.017027 | -402.060504 | 33.906 | CC1=CC(O)=CC(N)=C1 | Cc1cc(N)cc(O)c1 | false | CC1CC(C)CC(C)C1 | c1ccccc1 | 123.155 | 37.2562 | 1.28282 | 2 | 2 |
98,924 | 4.20914 | 0.81358 | 0.68756 | 5.8026 | 75.47 | -0.2552 | -0.0566 | 0.1987 | 1,585.6664 | 0.121043 | -437.906545 | -437.896569 | -437.895625 | -437.943007 | 34.138 | CCC(=O)NC(=O)C#C | C#CC(=O)NC(=O)CC | false | CCC(C)CC(C)CC | 125.127 | 32.2737 | -0.3276 | 2 | 1 | |
90,628 | 3.31322 | 1.186 | 1.09564 | 5.4365 | 77.06 | -0.2727 | 0.0315 | 0.3041 | 1,155.1164 | 0.147265 | -401.931491 | -401.922817 | -401.921873 | -401.964457 | 32.95 | CC1(C#N)C2CC(O)C12 | CC1(C#N)C2CC(O)C21 | false | CCC1(C)C2CC(C)C21 | C1CC2CC12 | 123.155 | 31.3238 | 0.52688 | 2 | 1 |
26,108 | 4.75641 | 1.04048 | 0.85866 | 4.9406 | 82.17 | -0.1942 | -0.0137 | 0.1805 | 1,285.7804 | 0.125035 | -434.113142 | -434.104726 | -434.103781 | -434.146931 | 30.836 | CC(N)=NC1=CN=CO1 | CC(N)=Nc1cnco1 | false | CC(C)CC1CCCC1 | c1cocn1 | 125.131 | 33.4594 | 0.6832 | 3 | 1 |
61,965 | 5.31344 | 0.5847 | 0.55254 | 2.0824 | 83.53 | -0.2324 | -0.0286 | 0.2038 | 1,950.8924 | 0.166821 | -403.103278 | -403.09255 | -403.091606 | -403.140442 | 37.346 | CN(CCC#C)CC=O | C#CCCN(C)CC=O | false | CCCCC(C)CCC | 125.171 | 37.011 | 0.1404 | 2 | 0 | |
86,109 | 2.51135 | 1.51102 | 1.04731 | 1.6596 | 77.04 | -0.236 | 0 | 0.236 | 1,166.8484 | 0.15938 | -423.024777 | -423.016392 | -423.015447 | -423.057527 | 32.562 | CC1=CC2OC2C(O)C1 | CC1=CC2OC2C(O)C1 | true | CC1CC(C)C2CC2C1 | C1=CC2OC2CC1 | 126.155 | 33.0418 | 0.4647 | 2 | 1 |
90,171 | 3.24626 | 1.29955 | 1.23673 | 0.4773 | 88.52 | -0.2135 | 0.0791 | 0.2927 | 1,168.8006 | 0.207571 | -351.13543 | -351.127238 | -351.126293 | -351.167783 | 33.68 | CC1CC23CC2(CC3)C1 | CC1CC23CCC2(C1)C3 | false | CC1CC23CCC2(C1)C3 | C1CC23CCC2(C1)C3 | 122.211 | 37.115 | 2.5866 | 0 | 0 |
121,780 | 2.45504 | 0.82765 | 0.66431 | 18.1581 | 87.11 | -0.139 | -0.0395 | 0.0995 | 1,675.784 | 0.148296 | -398.069532 | -398.059279 | -398.058335 | -398.106841 | 34.631 | C[NH2+]CC[C-](C#N)C#N | C[NH2+]CC[C-](C#N)C#N | true | CCCCC(CC)CC | 123.159 | 31.8024 | -0.80865 | 2 | 1 | |
106,520 | 3.00567 | 1.3577 | 1.17722 | 1.174 | 84.68 | -0.239 | 0.0777 | 0.3167 | 1,172.5619 | 0.207963 | -388.287227 | -388.278802 | -388.277858 | -388.319908 | 33.801 | COC12CC(C1)CCC2 | COC12CCCC(C1)C2 | false | CCC12CCCC(C1)C2 | C1CC2CC(C1)C2 | 126.199 | 36.315 | 1.9655 | 1 | 0 |
56,354 | 4.72257 | 0.8683 | 0.7897 | 5.3612 | 73.94 | -0.2539 | -0.0395 | 0.2144 | 1,400.454 | 0.1242 | -434.051513 | -434.042752 | -434.041808 | -434.085357 | 31.738 | NC(=NCC1CO1)C#N | N#CC(N)=NCC1CO1 | false | CCC(C)CCC1CC1 | C1CO1 | 125.131 | 31.8424 | -0.73402 | 3 | 1 |
36,249 | 4.35248 | 1.16888 | 1.09846 | 4.4628 | 75.61 | -0.2322 | 0.0244 | 0.2567 | 1,113.9197 | 0.137216 | -380.804324 | -380.797083 | -380.796139 | -380.836661 | 28.185 | N#CCN1C2C3CC1C23 | N#CCN1C2CC3C2C31 | false | CCCC1C2CC3C1C23 | C1C2NC3C1C23 | 120.155 | 31.492 | 0.21248 | 2 | 0 |
129,612 | 3.32209 | 1.27083 | 0.96802 | 1.4952 | 71.34 | -0.2131 | 0.0249 | 0.238 | 1,147.6211 | 0.114974 | -413.021369 | -413.013094 | -413.012149 | -413.054661 | 30.119 | NC1=C(CC#N)C=NN1 | N#CCc1cn[nH]c1N | false | CCCC1CCCC1C | c1cn[nH]c1 | 122.131 | 32.3171 | 0.05798 | 3 | 2 |
64,722 | 4.06111 | 1.0906 | 1.03935 | 2.8932 | 73.28 | -0.2531 | 0.036 | 0.2891 | 1,173.4555 | 0.13324 | -421.745082 | -421.736552 | -421.735607 | -421.778167 | 32.805 | OC1(CC#C)CC2OC12 | C#CCC1(O)CC2OC21 | false | CCCC1(C)CC2CC21 | C1CC2OC12 | 124.139 | 31.6778 | -0.0881 | 2 | 1 |
94,349 | 2.63901 | 1.11428 | 0.97831 | 3.4819 | 85.09 | -0.2421 | -0.0151 | 0.2271 | 1,317.9607 | 0.181243 | -387.084271 | -387.075062 | -387.074118 | -387.118447 | 34.644 | CC1CCC11CC1C=O | CC1CCC12CC2C=O | false | CCC1CC12CCC2C | C1CC2(C1)CC2 | 124.183 | 35.002 | 1.6215 | 1 | 0 |
123,211 | 10.33344 | 0.37583 | 0.36757 | 1.4111 | 89.73 | -0.2581 | 0.0584 | 0.3165 | 2,862.6176 | 0.203015 | -388.260012 | -388.248528 | -388.247584 | -388.297963 | 40.19 | OCCCCCCC#C | C#CCCCCCCO | false | CCCCCCCCC | 126.199 | 39.0038 | 1.5624 | 1 | 1 | |
130,930 | 4.72621 | 0.9964 | 0.89005 | 2.028 | 67.27 | -0.2655 | -0.1027 | 0.1628 | 1,225.0391 | 0.088292 | -448.905961 | -448.898306 | -448.897361 | -448.93963 | 26.153 | O=CCC1=NC=NN=N1 | O=CCc1ncnnn1 | false | CCCC1CCCCC1 | c1ncnnn1 | 124.103 | 27.39 | -0.992 | 5 | 0 |
45,776 | 3.43976 | 1.13939 | 0.89058 | 5.6928 | 67.15 | -0.2678 | -0.0396 | 0.2283 | 1,207.0302 | 0.102368 | -432.926993 | -432.91919 | -432.918246 | -432.960188 | 27.861 | O=C1NC=NC1CC#N | N#CCC1N=CNC1=O | false | CCCC1CCCC1C | O=C1CN=CN1 | 123.115 | 30.6527 | -0.57322 | 3 | 1 |
86,837 | 2.70231 | 1.26555 | 1.06305 | 3.0884 | 72.62 | -0.2581 | -0.0359 | 0.2222 | 1,168.7849 | 0.136239 | -418.0441 | -418.035521 | -418.034577 | -418.077777 | 31.475 | CC1NC(CC1=O)C#N | CC1NC(C#N)CC1=O | false | CCC1CC(C)C(C)C1 | O=C1CCNC1 | 124.143 | 31.6227 | -0.17052 | 3 | 1 |
62,362 | 2.36357 | 1.84961 | 1.20011 | 5.6314 | 73.66 | -0.2604 | -0.0137 | 0.2467 | 1,019.829 | 0.123654 | -400.72409 | -400.716101 | -400.715157 | -400.756481 | 30.266 | CC1(C#N)C2CC1C2=O | CC1(C#N)C2CC1C2=O | true | CCC1(C)C2CC1C2C | O=C1C2CC1C2 | 121.139 | 30.324 | 0.73508 | 2 | 0 |
49,882 | 2.56724 | 1.4246 | 0.92669 | 1.7836 | 74.65 | -0.2407 | -0.043 | 0.1977 | 1,191.6642 | 0.125177 | -434.109906 | -434.101741 | -434.100797 | -434.14348 | 29.84 | N=CN1CC(=O)CC1=N | N=CN1CC(=O)CC1=N | true | CCC1CC(C)CC1C | N=C1CC(=O)CN1 | 125.131 | 32.8404 | -0.15446 | 3 | 2 |
114,631 | 2.64047 | 1.2315 | 0.97832 | 2.5568 | 71.48 | -0.2415 | 0.0584 | 0.2999 | 1,250.915 | 0.157332 | -460.09338 | -460.084192 | -460.083247 | -460.127687 | 33.724 | COC12CC1OC2CO | COC12CC1OC2CO | true | CCC1CC2CC12CC | C1OC2CC12 | 130.143 | 30.1038 | -0.465 | 3 | 1 |
129,615 | 3.37966 | 1.32156 | 0.98264 | 1.8146 | 65.05 | -0.241 | -0.0307 | 0.2102 | 1,096.2994 | 0.089126 | -448.922789 | -448.914833 | -448.913888 | -448.955758 | 28.78 | NC1=C(CC#N)N=NO1 | N#CCc1nnoc1N | false | CCCC1CCCC1C | c1conn1 | 124.103 | 28.0274 | -0.28212 | 5 | 1 |
34,870 | 2.22623 | 1.75251 | 1.20453 | 0.9174 | 81.7 | -0.2405 | 0.039 | 0.2795 | 1,071.2866 | 0.147444 | -364.715758 | -364.70776 | -364.706815 | -364.748127 | 31.684 | C#CC1C2CC2C11CN1 | C#CC1C2CC2C12CN2 | false | CCC1C2CC2C12CC2 | C1C2CC3(CN3)C12 | 119.167 | 34.6537 | 0.2275 | 1 | 1 |
115,579 | 3.00286 | 0.97227 | 0.89434 | 0.9555 | 81.61 | -0.2603 | 0.0704 | 0.3307 | 1,415.5492 | 0.204049 | -425.405879 | -425.395334 | -425.394389 | -425.44118 | 39.082 | CC1(CO)CCC1CO | CC1(CO)CCC1CO | true | CCC1CCC1(C)CC | C1CCC1 | 130.187 | 35.0026 | 0.3873 | 2 | 2 |
72,373 | 2.63879 | 1.70956 | 1.4127 | 1.5557 | 70.33 | -0.262 | -0.0078 | 0.2542 | 958.4737 | 0.124724 | -437.890592 | -437.882843 | -437.881899 | -437.923035 | 29.358 | OC12CC=CC1OC2=N | N=C1OC2C=CCC12O | false | CC1CC2CCCC12C | N=C1OC2C=CCC12 | 125.127 | 31.3065 | 0.05347 | 3 | 2 |
18,734 | 2.94774 | 2.45493 | 1.67259 | 3.4951 | 63.32 | -0.2392 | 0.0618 | 0.301 | 804.8998 | 0.144947 | -400.970681 | -400.963973 | -400.963029 | -401.001356 | 26.684 | OC1COCC2NC12 | OC1COCC2NC12 | true | CC1CCCC2CC12 | C1CC2NC2CO1 | 115.132 | 27.5375 | -1.2821 | 3 | 2 |
35,433 | 3.70915 | 1.21802 | 1.10604 | 4.0394 | 79.24 | -0.2254 | 0.0325 | 0.2579 | 1,132.7736 | 0.163114 | -382.05893 | -382.051553 | -382.050609 | -382.090905 | 29.313 | N#CC1CC2CN(C2)C1 | N#CC1CC2CN(C1)C2 | false | CCC1CC2CC(C1)C2 | C1CC2CN(C1)C2 | 122.171 | 33.65 | 0.46168 | 2 | 0 |
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